subroutine alkene_init( moltype )
use prec
use cell
use general
implicit none
   !----------------------------------------------------------------------------
   integer, intent(in) :: moltype
   !----------------------------------------------------------------------------
   integer  :: i
   !----------------------------------------------------------------------------
   subnamep = subname
   subname  = 'alkene_init'
   !
   if ( allocated( bondsMol  ) ) deallocate( bondsMol  )
   if ( allocated( anglsMol  ) ) deallocate( anglsMol  )
   if ( allocated( dihrsMol  ) ) deallocate( dihrsMol  )
   if ( allocated( attypMol  ) ) deallocate( attypMol  )
   if ( allocated( atposMol  ) ) deallocate( atposMol  )
   if ( allocated( molIDMol  ) ) deallocate( molIDMol  )
   if ( allocated( rotatedMol) ) deallocate( rotatedMol)
   if ( allocated( chargeMol ) ) deallocate( chargeMol )
   if ( allocated( EMass     ) ) deallocate( EMass     )
   if ( allocated( sigma     ) ) deallocate( sigma     )
   if ( allocated( epison    ) ) deallocate( epison    )
   if ( allocated( bondcoef  ) ) deallocate( bondcoef  )
   if ( allocated( anglcoef  ) ) deallocate( anglcoef  )
   if ( allocated( torscoef  ) ) deallocate( torscoef  )
   if ( allocated( DistMin   ) ) deallocate( DistMin   )
   if ( allocated( EName     ) ) deallocate( EName     )
   !
   ntypeMol   = 4  ! 1: CT, Ct; 2: CM, Cm; 3: HC, Hc; 4: HT
   nbndtypMol = 5  ! 1: CT-CT; 2: CT-HT; 3: CM-CT; 4: CM-CM; 5: CM-HC
   nangtypMol = 8  ! 1: CT-CT-CT; 2: CT-CT-HT; 3: HC-CT-HC;
                   ! 4: CM-CT-CT; 5: CM-CT-HC; 6: CM-CM-CT
                   ! 7: CM-CM-HC; 8: HC-CM-HC, CT-CM-HC
   ndihtypMol = 7  ! 1: CT-CT-CT-CT, CT-CT-CT-CM; 2: CT-CT-CT-HC, HC-CT-CT-HC
                   ! 3: HC-CT-CT-CM; 4: HC-CM-CT-CT, HC-CM-CT-HC
                   ! 5: CM-CM-CT-CT; 6: HC-CT-CM-CM; 7: HC-CM-CM-HC, HC-CM-CM-CT
   !
   allocate( EMass(ntypeMol), sigma(ntypeMol), epison(ntypeMol),           &
   &         bondcoef(2, nbndtypMol), anglcoef(2, nangtypMol),             &
   &         torscoef(4, ndihtypMol), DistMin(ntypeMol), EName(ntypeMol+1) )
   EMass(1:2) = 12.0107D0
   EMass(3:4) = 1.00794D0
   sigma      = (/ 3.50D0,  3.55D0,  2.42D0, 2.50D0 /)
   epison     = (/ 0.066D0, 0.076D0, 0.030D0, 0.030D0 /)
   DistMin    = (/ 1.7D0, 1.7D0, 1.1D0, 1.1D0 /)
   EName      = (/ 'C ', 'C ', 'H ', 'H ', 'Cu' /)
   !
   bondcoef = reshape( (/ 268.D0, 1.529D0,  & ! 1 CT-CT
   &                      340.D0, 1.09D0,   & ! 2 CT-HC
   &                      317.D0, 1.51D0,   & ! 3 CM-CT
   &                      549.D0, 1.34D0,   & ! 4 CM-CM
   &                      340.D0, 1.08D0/), & ! 5 CM-HC
   &                     (/2, nbndtypMol/) )
   anglcoef = reshape( (/ 58.35D0,112.7D0,  & ! 1 CT-CT-CT
   &                      37.5D0, 110.7D0,  & ! 2 CT-CT-HC
   &                      33.D0,  107.8D0,  & ! 3 HC-CT-HC
   &                      63.0D0, 111.1D0,  & ! 4 CM-CT-CT
   &                      35.D0,  109.5D0,  & ! 5 CM-CT-HC
   &                      70.D0,  124.0D0,  & ! 6 CM-CM-CT
   &                      35.D0,  120.0D0,  & ! 7 CM-CM-HC
   &                      35.D0,  117.0D0/),& ! 8 HC-CM-HC
   &                      (/2, nangtypMol/) )
   torscoef = reshape( (/ 1.300D0, -0.050D0,  0.200D0,  0.0D0, & ! 1 CT-CT-CT-CT CT-CT-CT-CM
   &                      0.000D0,  0.000D0,  0.300D0,  0.0D0, & ! 2 HC-CT-CT-CT HC-CT-CT-HC
   &                      0.000D0,  0.000D0,  0.366D0,  0.0D0, & ! 3 CM-CT-CT-HC
   &                      0.000D0,  0.000D0,  0.318D0,  0.0D0, & ! 4 HC-CM-CT-HC HC-CM-CT-CT
   &                      0.346D0,  0.405D0, -0.904D0,  0.0D0, & ! 5 CM-CM-CT-CT
   &                      0.0D0,    0.0D0,   -0.372D0,  0.0D0, & ! 6 HC-CT-CM-CM
   &                      0.0D0,   14.0D0,    0.0D0,    0.0D0/)& ! 7 CT-CM-CM-HC HC-CM-CM-CT
   &                      , (/4, ndihtypMol/) )
   !
   select case ( moltype )
   case ( 2 ) ! ethylene
      molform    = 'H2C=CH2'
      molname    = 'Ethene'
      den0       = 0.1D0 ! gas, arbitrary density specified
      natomMol   = 6
      nbondsMol  = 5
      nanglsMol  = 6
      ndihrsMol  = 4
      !
      allocate( bondsMol(3, nbondsMol), AnglsMol(4, nanglsMol),                &
      &         dihrsMol(5, ndihrsMol), attypMol(natomMol),                    &
      &         atposMol(3,natomMol), chargeMol(natomMol), molIDMol(natomMol) )
      !
      attypMol = (/ 2, 3, 3, 2, 3, 3 /)
      atposMol(:, 1) = (/ -2.4789789561D0, -0.0120427528D0,  0.3140944060D0 /) ! C --> H2C=
      atposMol(:, 2) = (/ -3.3579829835D0, -0.0110530222D0,  0.9600682461D0 /) ! H --> H2C=
      atposMol(:, 3) = (/ -2.6302631940D0, -0.0229824644D0, -0.7667704305D0 /) ! H --> H2C=
      atposMol(:, 4) = (/ -1.2554979739D0, -0.0000875511D0,  0.8454014669D0 /) ! C --> =CH2
      atposMol(:, 5) = (/ -1.1632102759D0,  0.0112257082D0,  1.9343567904D0 /) ! H --> =CH2
      atposMol(:, 6) = (/ -0.3596604800D0, -0.0000250806D0,  0.2421808000D0 /) ! H --> =CH2
      !
      chargeMol = (/ -0.230D0, 0.115D0,  0.115D0, -0.230D0,  0.115D0,  0.115D0 /)
      !                  Type,  atom 1, atom 2
      bondsMol(:, 1) = (/  5,  2,  1 /)
      bondsMol(:, 2) = (/  5,  3,  1 /)
      bondsMol(:, 3) = (/  4,  4,  1 /)
      bondsMol(:, 4) = (/  5,  5,  4 /)
      bondsMol(:, 5) = (/  5,  6,  4 /)
      !                   Type,  atom1,  atom2, atom3
      AnglsMol(:, 1) = (/ 8,  2,  1,  3 /)
      AnglsMol(:, 2) = (/ 7,  2,  1,  4 /)
      AnglsMol(:, 3) = (/ 7,  3,  1,  4 /)
      AnglsMol(:, 4) = (/ 7,  1,  4,  5 /)
      AnglsMol(:, 5) = (/ 7,  1,  4,  6 /)
      AnglsMol(:, 6) = (/ 8,  5,  4,  6 /)
      !                      Type, atom1, atom2, atom3, atom4
      DihrsMol(:, 1) = (/  7,  5,  4,  1,  2 /)
      DihrsMol(:, 2) = (/  7,  5,  4,  1,  3 /)
      DihrsMol(:, 3) = (/  7,  6,  4,  1,  2 /)
      DihrsMol(:, 4) = (/  7,  6,  4,  1,  3 /)
      !
   case ( 4 ) ! butene
      molform    = 'H2C=CH-CH2-CH3'
      molname    = 'Butene'
      den0       = 0.1D0 ! gas, arbitrary density specified
      natomMol   = 12
      nbondsMol  = 11
      nanglsMol  = 18
      ndihrsMol  = 19
      !
      allocate( bondsMol(3, nbondsMol), AnglsMol(4, nanglsMol),               &
      &         dihrsMol(5, ndihrsMol), attypMol(natomMol),                    &
      &         atposMol(3,natomMol), chargeMol(natomMol), molIDMol(natomMol) )
      !
      attypMol = (/ 2, 3, 3, 2, 3, 1, 4, 4, 1, 4, 4, 4 /)
      atposMol(:, 1) = (/ -2.4789789561D0, -0.0120427528D0,  0.3140944060D0 /) ! C --> H2C=
      atposMol(:, 2) = (/ -3.3579829835D0, -0.0110530222D0,  0.9600682461D0 /) ! H --> H2C=
      atposMol(:, 3) = (/ -2.6302631940D0, -0.0229824644D0, -0.7667704305D0 /) ! H --> H2C=
      atposMol(:, 4) = (/ -1.2554979739D0, -0.0000875511D0,  0.8454014669D0 /) ! C --> =CH
      atposMol(:, 5) = (/ -1.1632102759D0,  0.0112257082D0,  1.9343567904D0 /) ! H --> =CH
      atposMol(:, 6) = (/  0.0000000000D0,  0.0000000000D0,  0.0000000000D0 /) ! C --> CH2 3
      atposMol(:, 7) = (/ -0.0045167975D0, -0.8825081785D0, -0.6694429963D0 /) ! H --> CH2 3
      atposMol(:, 8) = (/ -0.0051159860D0,  0.8827699035D0, -0.6690381115D0 /) ! H --> CH2 3
      atposMol(:, 9) = (/  1.2814570908D0,  0.0000000000D0,  0.8570204828D0 /) ! C --> CH2 4
      atposMol(:,10) = (/  1.2818535538D0, -0.8827348379D0,  1.5269722792D0 /) ! H --> CH3 4
      atposMol(:,11) = (/  1.2819224816D0,  0.8827123376D0,  1.5269962340D0 /) ! H --> CH3 4
      atposMol(:,12) = (/  2.0429176659D0, -0.0090000000D0,  0.2449900000D0 /) ! H --> CH3 4
      !
      chargeMol = (/ -0.230D0, 0.115D0,  0.115D0, -0.115D0,  0.115D0,  &
      &             -0.120D0,  0.060D0,  0.060D0, -0.180D0,  0.060D0,  &
      &              0.060D0,  0.060D0 /)
      !                  Type,  atom 1, atom 2
      bondsMol(:, 1) = (/  5,  2,  1 /)
      bondsMol(:, 2) = (/  5,  3,  1 /)
      bondsMol(:, 3) = (/  4,  4,  1 /)
      bondsMol(:, 4) = (/  5,  5,  4 /)
      bondsMol(:, 5) = (/  3,  6,  4 /)
      bondsMol(:, 6) = (/  2,  7,  6 /)
      bondsMol(:, 7) = (/  2,  8,  6 /)
      bondsMol(:, 8) = (/  1,  9,  6 /)
      bondsMol(:, 9) = (/  2, 10,  9 /)
      bondsMol(:,10) = (/  2, 11,  9 /)
      bondsMol(:,11) = (/  2, 12,  9 /)
      !                   Type,  atom1,  atom2, atom3
      AnglsMol(:, 1) = (/ 8,  2,  1,  3 /)
      AnglsMol(:, 2) = (/ 7,  2,  1,  4 /)
      AnglsMol(:, 3) = (/ 7,  3,  1,  4 /)
      AnglsMol(:, 4) = (/ 7,  1,  4,  5 /)
      AnglsMol(:, 5) = (/ 6,  1,  4,  6 /)
      AnglsMol(:, 6) = (/ 8,  5,  4,  6 /)
      AnglsMol(:, 7) = (/ 5,  4,  6,  7 /)
      AnglsMol(:, 8) = (/ 5,  4,  6,  8 /)
      AnglsMol(:, 9) = (/ 4,  4,  6,  9 /)
      AnglsMol(:,10) = (/ 3,  7,  6,  8 /)
      AnglsMol(:,11) = (/ 2,  7,  6,  9 /)
      AnglsMol(:,12) = (/ 2,  8,  6,  9 /)
      AnglsMol(:,13) = (/ 2,  6,  9, 10 /)
      AnglsMol(:,14) = (/ 2,  6,  9, 11 /)
      AnglsMol(:,15) = (/ 2,  6,  9, 12 /)
      AnglsMol(:,16) = (/ 3, 10,  9, 11 /)
      AnglsMol(:,17) = (/ 3, 10,  9, 12 /)
      AnglsMol(:,18) = (/ 3, 11,  9, 12 /)
      !                      Type, atom1, atom2, atom3, atom4
      DihrsMol(:, 1) = (/  7,  5,  4,  1,  2 /)
      DihrsMol(:, 2) = (/  7,  5,  4,  1,  3 /)
      DihrsMol(:, 3) = (/  7,  6,  4,  1,  2 /)
      DihrsMol(:, 4) = (/  7,  6,  4,  1,  3 /)
      DihrsMol(:, 5) = (/  6,  7,  6,  4,  1 /)
      DihrsMol(:, 6) = (/  4,  7,  6,  4,  5 /)
      DihrsMol(:, 7) = (/  6,  8,  6,  4,  1 /)
      DihrsMol(:, 8) = (/  4,  8,  6,  4,  5 /)
      DihrsMol(:, 9) = (/  5,  9,  6,  4,  1 /)
      DihrsMol(:,10) = (/  4,  9,  6,  4,  5 /)
      DihrsMol(:,11) = (/  3, 10,  9,  6,  4 /)
      DihrsMol(:,12) = (/  2, 10,  9,  6,  7 /)
      DihrsMol(:,13) = (/  2, 10,  9,  6,  8 /)
      DihrsMol(:,14) = (/  3, 11,  9,  6,  4 /)
      DihrsMol(:,15) = (/  2, 11,  9,  6,  7 /)
      DihrsMol(:,16) = (/  2, 11,  9,  6,  8 /)
      DihrsMol(:,17) = (/  3, 12,  9,  6,  4 /)
      DihrsMol(:,18) = (/  2, 12,  9,  6,  7 /)
      DihrsMol(:,19) = (/  2, 12,  9,  6,  8 /)
      !
   case ( 6 ) ! Hexene: H2C=CH-CH2-CH2-CH2-CH3
      !                   1 2  3   4   5   6
      !=========================================================================
      !               General
      ! Systematic name         Hex-1-ene
      ! Other names     Hexene, Hexylene, butyl ethylene
      ! Molecular formula       C6H12
      ! SMILES  C=CCCCC
      ! Molar mass      84.1608 g/mol
      ! Appearance      Colorless liquid
      ! CAS number      [592-41-6]
      !               Properties
      ! Density and phase       .673 g/cm³, liquid
      ! Solubility in water     insoluble
      ! Melting point   -139.8°C (133.35 K)
      ! Boiling point   63°C (336 K)
      ! Viscosity       .51 cP at 28°C (0.00758 St)
      !=========================================================================
      molform    = 'H2C=CH-CH2-CH2-CH2-CH3'
      molname    = 'Hexene'
      den0       = 0.673D0
      natomMol   = 18
      nbondsMol  = 17
      nanglsMol  = 30
      ndihrsMol  = 37
      !
      allocate( bondsMol(3, nbondsMol), AnglsMol(4, nanglsMol),               &
      &         dihrsMol(5, ndihrsMol), attypMol(natomMol),                    &
      &         atposMol(3,natomMol), chargeMol(natomMol), molIDMol(natomMol) )                
      !
      attypMol = (/ 2, 3, 3, 2, 3, 1, 4, 4, 1, 4, 4, 1, 4, 4, 1, 4, 4, 4 /)
      atposMol(:, 1) = (/ -2.4789789561D0, -0.0120427528D0,  0.3140944060D0 /) ! C --> H2C=
      atposMol(:, 2) = (/ -3.3579829835D0, -0.0110530222D0,  0.9600682461D0 /) ! H --> H2C=
      atposMol(:, 3) = (/ -2.6302631940D0, -0.0229824644D0, -0.7667704305D0 /) ! H --> H2C=
      atposMol(:, 4) = (/ -1.2554979739D0, -0.0000875511D0,  0.8454014669D0 /) ! C --> =CH
      atposMol(:, 5) = (/ -1.1632102759D0,  0.0112257082D0,  1.9343567904D0 /) ! H --> =CH
      atposMol(:, 6) = (/  0.0000000000D0,  0.0000000000D0,  0.0000000000D0 /) ! C --> CH2 3
      atposMol(:, 7) = (/ -0.0045167975D0, -0.8825081785D0, -0.6694429963D0 /) ! H --> CH2 3
      atposMol(:, 8) = (/ -0.0051159860D0,  0.8827699035D0, -0.6690381115D0 /) ! H --> CH2 3
      atposMol(:, 9) = (/  1.2814570908D0,  0.0000000000D0,  0.8570204828D0 /) ! C --> CH2 4
      atposMol(:,10) = (/  1.2818535538D0, -0.8827348379D0,  1.5269722792D0 /) ! H --> CH2 4
      atposMol(:,11) = (/  1.2819224816D0,  0.8827123376D0,  1.5269962340D0 /) ! H --> CH2 4
      atposMol(:,12) = (/  2.5603112321D0,  0.0000000000D0,  0.0000000000D0 /) ! C --> CH2 5
      atposMol(:,13) = (/  2.5714478283D0, -0.8827675938D0, -0.6695949925D0 /) ! H --> CH2 5
      atposMol(:,14) = (/  2.5714267480D0,  0.8827325812D0, -0.6696414651D0 /) ! H --> CH2 5
      atposMol(:,15) = (/  3.8264247459D0,  0.0000250999D0,  0.8673168408D0 /) ! C --> CH3 6
      atposMol(:,16) = (/  3.8796498910D0, -0.8915024241D0,  1.5205043957D0 /) ! H --> CH3 6
      atposMol(:,17) = (/  3.8796331788D0,  0.8915589754D0,  1.5204964299D0 /) ! H --> CH3 6
      atposMol(:,18) = (/  4.7406283631D0,  0.0000288726D0,  0.2449909738D0 /) ! H --> CH3 6
      !
      chargeMol = (/ -0.230D0, 0.115D0,  0.115D0, -0.115D0,  0.115D0,  &
      &             -0.120D0,  0.060D0,  0.060D0, -0.120D0,  0.060D0,  &
      &              0.060D0, -0.120D0,  0.060D0,  0.060D0, -0.180D0,  &
      &              0.060D0,  0.060D0,  0.060D0                      /) 
      !                  Type,  atom 1, atom 2
      bondsMol(:, 1) = (/  5,  2,  1 /)
      bondsMol(:, 2) = (/  5,  3,  1 /)
      bondsMol(:, 3) = (/  4,  4,  1 /)
      bondsMol(:, 4) = (/  5,  5,  4 /)
      bondsMol(:, 5) = (/  3,  6,  4 /)
      bondsMol(:, 6) = (/  2,  7,  6 /)
      bondsMol(:, 7) = (/  2,  8,  6 /)
      bondsMol(:, 8) = (/  1,  9,  6 /)
      bondsMol(:, 9) = (/  2, 10,  9 /)
      bondsMol(:,10) = (/  2, 11,  9 /)
      bondsMol(:,11) = (/  1, 12,  9 /)
      bondsMol(:,12) = (/  2, 13, 12 /)
      bondsMol(:,13) = (/  2, 14, 12 /)
      bondsMol(:,14) = (/  1, 15, 12 /)
      bondsMol(:,15) = (/  2, 16, 15 /)
      bondsMol(:,16) = (/  2, 17, 15 /)
      bondsMol(:,17) = (/  2, 18, 15 /)
      !                   Type,  atom1,  atom2, atom3
      AnglsMol(:, 1) = (/ 8,  2,  1,  3 /)
      AnglsMol(:, 2) = (/ 7,  2,  1,  4 /)
      AnglsMol(:, 3) = (/ 7,  3,  1,  4 /)
      AnglsMol(:, 4) = (/ 7,  1,  4,  5 /)
      AnglsMol(:, 5) = (/ 6,  1,  4,  6 /)
      AnglsMol(:, 6) = (/ 8,  5,  4,  6 /)
      AnglsMol(:, 7) = (/ 5,  4,  6,  7 /)
      AnglsMol(:, 8) = (/ 5,  4,  6,  8 /)
      AnglsMol(:, 9) = (/ 4,  4,  6,  9 /)
      AnglsMol(:,10) = (/ 3,  7,  6,  8 /)
      AnglsMol(:,11) = (/ 2,  7,  6,  9 /)
      AnglsMol(:,12) = (/ 2,  8,  6,  9 /)
      AnglsMol(:,13) = (/ 2,  6,  9, 10 /)
      AnglsMol(:,14) = (/ 2,  6,  9, 11 /)
      AnglsMol(:,15) = (/ 1,  6,  9, 12 /)
      AnglsMol(:,16) = (/ 3, 10,  9, 11 /)
      AnglsMol(:,17) = (/ 2, 10,  9, 12 /)
      AnglsMol(:,18) = (/ 2, 11,  9, 12 /)
      AnglsMol(:,19) = (/ 2,  9, 12, 13 /)
      AnglsMol(:,20) = (/ 2,  9, 12, 14 /)
      AnglsMol(:,21) = (/ 1,  9, 12, 15 /)
      AnglsMol(:,22) = (/ 3, 13, 12, 14 /)
      AnglsMol(:,23) = (/ 2, 13, 12, 15 /)
      AnglsMol(:,24) = (/ 2, 14, 12, 15 /)
      AnglsMol(:,25) = (/ 2, 12, 15, 16 /)
      AnglsMol(:,26) = (/ 2, 12, 15, 17 /)
      AnglsMol(:,27) = (/ 2, 12, 15, 18 /)
      AnglsMol(:,28) = (/ 3, 16, 15, 17 /)
      AnglsMol(:,29) = (/ 3, 16, 15, 18 /)
      AnglsMol(:,30) = (/ 3, 17, 15, 18 /)
      !                      Type, atom1, atom2, atom3, atom4
      DihrsMol(:, 1) = (/  7,  5,  4,  1,  2 /)
      DihrsMol(:, 2) = (/  7,  5,  4,  1,  3 /)
      DihrsMol(:, 3) = (/  7,  6,  4,  1,  2 /)
      DihrsMol(:, 4) = (/  7,  6,  4,  1,  3 /)
      DihrsMol(:, 5) = (/  6,  7,  6,  4,  1 /)
      DihrsMol(:, 6) = (/  4,  7,  6,  4,  5 /)
      DihrsMol(:, 7) = (/  6,  8,  6,  4,  1 /)
      DihrsMol(:, 8) = (/  4,  8,  6,  4,  5 /)
      DihrsMol(:, 9) = (/  5,  9,  6,  4,  1 /)
      DihrsMol(:,10) = (/  4,  9,  6,  4,  5 /)
      DihrsMol(:,11) = (/  3, 10,  9,  6,  4 /)
      DihrsMol(:,12) = (/  2, 10,  9,  6,  7 /)
      DihrsMol(:,13) = (/  2, 10,  9,  6,  8 /)
      DihrsMol(:,14) = (/  3, 11,  9,  6,  4 /)
      DihrsMol(:,15) = (/  2, 11,  9,  6,  7 /)
      DihrsMol(:,16) = (/  2, 11,  9,  6,  8 /)
      DihrsMol(:,17) = (/  1, 12,  9,  6,  4 /)
      DihrsMol(:,18) = (/  2, 12,  9,  6,  7 /)
      DihrsMol(:,19) = (/  2, 12,  9,  6,  8 /)
      DihrsMol(:,20) = (/  2, 13, 12,  9,  6 /)
      DihrsMol(:,21) = (/  2, 13, 12,  9, 10 /)
      DihrsMol(:,22) = (/  2, 13, 12,  9, 11 /)
      DihrsMol(:,23) = (/  2, 14, 12,  9,  6 /)
      DihrsMol(:,24) = (/  2, 14, 12,  9, 10 /)
      DihrsMol(:,25) = (/  2, 14, 12,  9, 11 /)
      DihrsMol(:,26) = (/  1, 15, 12,  9,  6 /)
      DihrsMol(:,27) = (/  2, 15, 12,  9, 10 /)
      DihrsMol(:,28) = (/  2, 15, 12,  9, 11 /)
      DihrsMol(:,29) = (/  2, 16, 15, 12,  9 /)
      DihrsMol(:,30) = (/  2, 16, 15, 12, 13 /)
      DihrsMol(:,31) = (/  2, 16, 15, 12, 14 /)
      DihrsMol(:,32) = (/  2, 17, 15, 12,  9 /)
      DihrsMol(:,33) = (/  2, 17, 15, 12, 13 /)
      DihrsMol(:,34) = (/  2, 17, 15, 12, 14 /)
      DihrsMol(:,35) = (/  2, 18, 15, 12,  9 /)
      DihrsMol(:,36) = (/  2, 18, 15, 12, 13 /)
      DihrsMol(:,37) = (/  2, 18, 15, 12, 14 /)
      !
   case ( 8 ) ! Octene: H2C=CH-CH2-CH2-CH2-CH2-CH2-CH3
      !                   1 2  3   4   5   6   7   8
      !=========================================================================
      ! Chemical name     1-Octene
      ! Chemical formula        C8H16
      ! Molecular mass  112.24 g/mol
      ! CAS number      [111-66-0]
      ! Density         0.715 g/cm³
      ! Melting point   -101.7 °C
      ! Boiling point   121 °C
      !=========================================================================
      molform    = 'H2C=CH-CH2-CH2-CH2-CH2-CH2-CH3'
      molname    = 'Octene'
      den0       = 0.715D0
      natomMol   = 24
      nbondsMol  = 23
      nanglsMol  = 42
      ndihrsMol  = 55
      !
      allocate( bondsMol(3, nbondsMol), AnglsMol(4, nanglsMol),               &
      &         dihrsMol(5, ndihrsMol), attypMol(natomMol),                   &
      &         atposMol(3,natomMol), chargeMol(natomMol), molIDMol(natomMol) )
      !
      attypMol = (/ 2, 3, 3, 2, 3, 1, 4, 4, 1, 4, 4, 1, 4, 4, 1, 4, 4, 1, 4, 4,&
      &             1, 4, 4, 4 /)
      atposMol(:, 1) = (/  -2.0157283166D0,  -1.0504192023D0,   1.0809041215D0 /) ! C --> H2C=
      atposMol(:, 2) = (/  -2.8916521136D0,  -0.9682359772D0,   1.7254411548D0 /) ! H --> H2C=
      atposMol(:, 3) = (/  -1.7967921762D0,  -2.0188236673D0,   0.6277677850D0 /) ! H --> H2C=
      atposMol(:, 4) = (/  -1.2433533740D0,   0.0156858516D0,   0.8626504437D0 /) ! C --> =CH
      atposMol(:, 5) = (/  -1.5110917921D0,   0.9569793787D0,   1.3483585941D0 /) ! H --> =CH
      atposMol(:, 6) = (/   0.0000000000D0,   0.0000000000D0,   0.0000000000D0 /) ! C --> CH2 3
      atposMol(:, 7) = (/  -0.0038321313D0,  -0.8716056724D0,  -0.6843884537D0 /) ! H --> CH2 3
      atposMol(:, 8) = (/  -0.0131714773D0,   0.8870975258D0,  -0.6616261023D0 /) ! H --> CH2 3
      atposMol(:, 9) = (/   1.2817581347D0,   0.0000000000D0,   0.8568209993D0 /) ! C --> CH2 4
      atposMol(:,10) = (/   1.2803279004D0,  -0.8835402299D0,   1.5258821274D0 /) ! H --> CH2 4
      atposMol(:,11) = (/   1.2826068666D0,   0.8807189629D0,   1.5293566566D0 /) ! H --> CH2 4
      atposMol(:,12) = (/   2.5634879601D0,   0.0000000000D0,   0.0000000000D0 /) ! C --> CH2 5
      atposMol(:,13) = (/   2.5659301147D0,  -0.8824796133D0,  -0.6701005303D0 /) ! H --> CH2 5
      atposMol(:,14) = (/   2.5668027387D0,   0.8831573329D0,  -0.6691659217D0 /) ! H --> CH2 5
      atposMol(:,15) = (/   3.8404123948D0,  -0.0013228837D0,   0.8622351034D0 /) ! C --> CH2 6
      atposMol(:,16) = (/   3.8387181225D0,  -0.8843935001D0,   1.5315568375D0 /) ! H --> CH2 6
      atposMol(:,17) = (/   3.8388898301D0,   0.8801517915D0,   1.5336266182D0 /) ! H --> CH2 6
      atposMol(:,18) = (/   5.1213986107D0,  -0.0004261651D0,   0.0089933770D0 /) ! C --> CH2 7
      atposMol(:,19) = (/   5.1339893527D0,  -0.8831491979D0,  -0.6604066927D0 /) ! H --> CH2 7
      atposMol(:,20) = (/   5.1321310590D0,   0.8817986723D0,  -0.6611424032D0 /) ! H --> CH2 7
      atposMol(:,21) = (/   6.3867486201D0,   0.0020475412D0,   0.8784048525D0 /) ! C --> CH3 8
      atposMol(:,22) = (/   6.4427363699D0,  -0.8910528900D0,   1.5291090148D0 /) ! H --> CH3 8
      atposMol(:,23) = (/   6.4332936933D0,   0.8916802441D0,   1.5346644217D0 /) ! H --> CH3 8
      atposMol(:,24) = (/   7.3041276056D0,   0.0080896555D0,   0.2593977963D0 /) ! H --> CH3 8
      !
      chargeMol = (/ -0.230D0, 0.115D0,  0.115D0, -0.115D0,  0.115D0,  &
      &             -0.120D0,  0.060D0,  0.060D0, -0.120D0,  0.060D0,  &
      &              0.060D0, -0.120D0,  0.060D0,  0.060D0, -0.120D0,  &
      &              0.060D0,  0.060D0, -0.120D0,  0.060D0,  0.060D0,  &
      &             -0.180D0,  0.060D0,  0.060D0,  0.060D0            /)
      !                 Type  atom1  atom2
      bondsMol(:, 1) = (/ 5,  2,  1 /)
      bondsMol(:, 2) = (/ 5,  3,  1 /)
      bondsMol(:, 3) = (/ 4,  4,  1 /)
      bondsMol(:, 4) = (/ 5,  5,  4 /)
      bondsMol(:, 5) = (/ 3,  6,  4 /)
      bondsMol(:, 6) = (/ 2,  7,  6 /)
      bondsMol(:, 7) = (/ 2,  8,  6 /)
      bondsMol(:, 8) = (/ 1,  9,  6 /)
      bondsMol(:, 9) = (/ 2, 10,  9 /)
      bondsMol(:,10) = (/ 2, 11,  9 /)
      bondsMol(:,11) = (/ 1, 12,  9 /)
      bondsMol(:,12) = (/ 2, 13, 12 /)
      bondsMol(:,13) = (/ 2, 14, 12 /)
      bondsMol(:,14) = (/ 1, 15, 12 /)
      bondsMol(:,15) = (/ 2, 16, 15 /)
      bondsMol(:,16) = (/ 2, 17, 15 /)
      bondsMol(:,17) = (/ 1, 18, 15 /)
      bondsMol(:,18) = (/ 2, 19, 18 /)
      bondsMol(:,19) = (/ 2, 20, 18 /)
      bondsMol(:,20) = (/ 1, 21, 18 /)
      bondsMol(:,21) = (/ 2, 22, 21 /)
      bondsMol(:,22) = (/ 2, 23, 21 /)
      bondsMol(:,23) = (/ 2, 24, 21 /)
      !                    Type atom1 atom2 atom3
      AnglsMol(:, 1) = (/ 8,  2,  1,  3 /)
      AnglsMol(:, 2) = (/ 7,  2,  1,  4 /)
      AnglsMol(:, 3) = (/ 7,  3,  1,  4 /)
      AnglsMol(:, 4) = (/ 7,  1,  4,  5 /)
      AnglsMol(:, 5) = (/ 6,  1,  4,  6 /)
      AnglsMol(:, 6) = (/ 8,  5,  4,  6 /)
      AnglsMol(:, 7) = (/ 5,  4,  6,  7 /)
      AnglsMol(:, 8) = (/ 5,  4,  6,  8 /)
      AnglsMol(:, 9) = (/ 4,  4,  6,  9 /)
      AnglsMol(:,10) = (/ 3,  7,  6,  8 /)
      AnglsMol(:,11) = (/ 2,  7,  6,  9 /)
      AnglsMol(:,12) = (/ 2,  8,  6,  9 /)
      AnglsMol(:,13) = (/ 2,  6,  9, 10 /)
      AnglsMol(:,14) = (/ 2,  6,  9, 11 /)
      AnglsMol(:,15) = (/ 1,  6,  9, 12 /)
      AnglsMol(:,16) = (/ 3, 10,  9, 11 /)
      AnglsMol(:,17) = (/ 2, 10,  9, 12 /)
      AnglsMol(:,18) = (/ 2, 11,  9, 12 /)
      AnglsMol(:,19) = (/ 2,  9, 12, 13 /)
      AnglsMol(:,20) = (/ 2,  9, 12, 14 /)
      AnglsMol(:,21) = (/ 1,  9, 12, 15 /)
      AnglsMol(:,22) = (/ 3, 13, 12, 14 /)
      AnglsMol(:,23) = (/ 2, 13, 12, 15 /)
      AnglsMol(:,24) = (/ 2, 14, 12, 15 /)
      AnglsMol(:,25) = (/ 2, 12, 15, 16 /)
      AnglsMol(:,26) = (/ 2, 12, 15, 17 /)
      AnglsMol(:,27) = (/ 1, 12, 15, 18 /)
      AnglsMol(:,28) = (/ 3, 16, 15, 17 /)
      AnglsMol(:,29) = (/ 2, 16, 15, 18 /)
      AnglsMol(:,30) = (/ 2, 17, 15, 18 /)
      AnglsMol(:,31) = (/ 2, 15, 18, 19 /)
      AnglsMol(:,32) = (/ 2, 15, 18, 20 /)
      AnglsMol(:,33) = (/ 1, 15, 18, 21 /)
      AnglsMol(:,34) = (/ 3, 19, 18, 20 /)
      AnglsMol(:,35) = (/ 2, 19, 18, 21 /)
      AnglsMol(:,36) = (/ 2, 20, 18, 21 /)
      AnglsMol(:,37) = (/ 2, 18, 21, 22 /)
      AnglsMol(:,38) = (/ 2, 18, 21, 23 /)
      AnglsMol(:,39) = (/ 2, 18, 21, 24 /)
      AnglsMol(:,40) = (/ 3, 22, 21, 23 /)
      AnglsMol(:,41) = (/ 3, 22, 21, 24 /)
      AnglsMol(:,42) = (/ 3, 23, 21, 24 /)
      !                      Type, atom1, atom2, atom3, atom4
      DihrsMol(:, 1) = (/ 7,  5,  4,  1,  2 /)
      DihrsMol(:, 2) = (/ 7,  5,  4,  1,  3 /)
      DihrsMol(:, 3) = (/ 7,  6,  4,  1,  2 /)
      DihrsMol(:, 4) = (/ 7,  6,  4,  1,  3 /)
      DihrsMol(:, 5) = (/ 6,  7,  6,  4,  1 /)
      DihrsMol(:, 6) = (/ 4,  7,  6,  4,  5 /)
      DihrsMol(:, 7) = (/ 6,  8,  6,  4,  1 /)
      DihrsMol(:, 8) = (/ 4,  8,  6,  4,  5 /)
      DihrsMol(:, 9) = (/ 5,  9,  6,  4,  1 /)
      DihrsMol(:,10) = (/ 4,  9,  6,  4,  5 /)
      DihrsMol(:,11) = (/ 3, 10,  9,  6,  4 /)
      DihrsMol(:,12) = (/ 2, 10,  9,  6,  7 /)
      DihrsMol(:,13) = (/ 2, 10,  9,  6,  8 /)
      DihrsMol(:,14) = (/ 3, 11,  9,  6,  4 /)
      DihrsMol(:,15) = (/ 2, 11,  9,  6,  7 /)
      DihrsMol(:,16) = (/ 2, 11,  9,  6,  8 /)
      DihrsMol(:,17) = (/ 1, 12,  9,  6,  4 /)
      DihrsMol(:,18) = (/ 2, 12,  9,  6,  7 /)
      DihrsMol(:,19) = (/ 2, 12,  9,  6,  8 /)
      DihrsMol(:,20) = (/ 2, 13, 12,  9,  6 /)
      DihrsMol(:,21) = (/ 2, 13, 12,  9, 10 /)
      DihrsMol(:,22) = (/ 2, 13, 12,  9, 11 /)
      DihrsMol(:,23) = (/ 2, 14, 12,  9,  6 /)
      DihrsMol(:,24) = (/ 2, 14, 12,  9, 10 /)
      DihrsMol(:,25) = (/ 2, 14, 12,  9, 11 /)
      DihrsMol(:,26) = (/ 1, 15, 12,  9,  6 /)
      DihrsMol(:,27) = (/ 2, 15, 12,  9, 10 /)
      DihrsMol(:,28) = (/ 2, 15, 12,  9, 11 /)
      DihrsMol(:,29) = (/ 2, 16, 15, 12,  9 /)
      DihrsMol(:,30) = (/ 2, 16, 15, 12, 13 /)
      DihrsMol(:,31) = (/ 2, 16, 15, 12, 14 /)
      DihrsMol(:,32) = (/ 2, 17, 15, 12,  9 /)
      DihrsMol(:,33) = (/ 2, 17, 15, 12, 13 /)
      DihrsMol(:,34) = (/ 2, 17, 15, 12, 14 /)
      DihrsMol(:,35) = (/ 1, 18, 15, 12,  9 /)
      DihrsMol(:,36) = (/ 2, 18, 15, 12, 13 /)
      DihrsMol(:,37) = (/ 2, 18, 15, 12, 14 /)
      DihrsMol(:,38) = (/ 2, 19, 18, 15, 12 /)
      DihrsMol(:,39) = (/ 2, 19, 18, 15, 16 /)
      DihrsMol(:,40) = (/ 2, 19, 18, 15, 17 /)
      DihrsMol(:,41) = (/ 2, 20, 18, 15, 12 /)
      DihrsMol(:,42) = (/ 2, 20, 18, 15, 16 /)
      DihrsMol(:,43) = (/ 2, 20, 18, 15, 17 /)
      DihrsMol(:,44) = (/ 1, 21, 18, 15, 12 /)
      DihrsMol(:,45) = (/ 2, 21, 18, 15, 16 /)
      DihrsMol(:,46) = (/ 2, 21, 18, 15, 17 /)
      DihrsMol(:,47) = (/ 2, 22, 21, 18, 15 /)
      DihrsMol(:,48) = (/ 2, 22, 21, 18, 19 /)
      DihrsMol(:,49) = (/ 2, 22, 21, 18, 20 /)
      DihrsMol(:,50) = (/ 2, 23, 21, 18, 15 /)
      DihrsMol(:,51) = (/ 2, 23, 21, 18, 19 /)
      DihrsMol(:,52) = (/ 2, 23, 21, 18, 20 /)
      DihrsMol(:,53) = (/ 2, 24, 21, 18, 15 /)
      DihrsMol(:,54) = (/ 2, 24, 21, 18, 19 /)
      DihrsMol(:,55) = (/ 2, 24, 21, 18, 20 /)
      !
   case ( 10 ) ! Decene: H2C=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3
      !                    1 2  3   4   5   6   7   8   9   10
      !=========================================================================
      !  alpha-Decene
      !  C10H20
      !  Molecular mass: 140.26
      !  Boiling point: 172°C
      !  Melting point: -66°C
      !  Relative density (water = 1): 0.745
      !  Solubility in water, g/100 ml: very poor
      !  Vapour pressure, kPa at 20°C: 0.23
      !=========================================================================
      molform    = 'H2C=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3'
      molname    = 'Decene'
      den0       = 0.745D0
      natomMol   = 30
      nbondsMol  = 29
      nanglsMol  = 54
      ndihrsMol  = 73
      !
      allocate( bondsMol(3, nbondsMol), AnglsMol(4, nanglsMol),               &
      &         dihrsMol(5, ndihrsMol), attypMol(natomMol),                   &
      &         atposMol(3,natomMol), chargeMol(natomMol), molIDMol(natomMol) )
      !
      attypMol = (/ 2, 3, 3, 2, 3, 1, 4, 4, 1, 4, 4, 1, 4, 4, 1, 4, 4, 1, 4, 4,&
      &             1, 4, 4, 1, 4, 4, 1, 4, 4, 4 /)
      atposMol(:, 1) = (/  -2.1531007702D0,  -0.9328634748D0,   0.9372056995D0 /) ! C --> H2C=
      atposMol(:, 2) = (/  -3.0084583714D0,  -0.8561178084D0,   1.6077307146D0 /) ! H --> H2C=
      atposMol(:, 3) = (/  -2.1009392751D0,  -1.8211987477D0,   0.3076028814D0 /) ! H --> H2C=
      atposMol(:, 4) = (/  -1.2148958772D0,   0.0186578117D0,   0.8909116805D0 /) ! C --> =CH
      atposMol(:, 5) = (/  -1.3071665061D0,   0.8918135681D0,   1.5404637666D0 /) ! H --> =CH
      atposMol(:, 6) = (/   0.0000000000D0,   0.0000000000D0,   0.0000000000D0 /) ! C --> CH2 3
      atposMol(:, 7) = (/  -0.0107853195D0,  -0.8858236027D0,  -0.6540903651D0 /) ! H --> CH2 3
      atposMol(:, 8) = (/  -0.0162641500D0,   0.8842252794D0,  -0.6624626419D0 /) ! H --> CH2 3
      atposMol(:, 9) = (/   1.2824040813D0,   0.0000000000D0,   0.8352044865D0 /) ! C --> CH2 4
      atposMol(:,10) = (/   1.2855028146D0,  -0.8846778426D0,   1.4968016802D0 /) ! H --> CH2 4
      atposMol(:,11) = (/   1.2890289132D0,   0.8840732044D0,   1.4973319315D0 /) ! H --> CH2 4
      atposMol(:,12) = (/   2.5673113391D0,   0.0000000000D0,   0.0000000000D0 /) ! C --> CH2 5
      atposMol(:,13) = (/   2.5770426786D0,  -0.8891734973D0,  -0.6554181441D0 /) ! H --> CH2 5
      atposMol(:,14) = (/   2.5687233965D0,   0.8813861843D0,  -0.6660067991D0 /) ! H --> CH2 5
      atposMol(:,15) = (/   3.8383997224D0,   0.0123079180D0,   0.8549798269D0 /) ! C --> CH2 6
      atposMol(:,16) = (/   3.8401834476D0,  -0.8707368553D0,   1.5187268311D0 /) ! H --> CH2 6
      atposMol(:,17) = (/   3.8266189705D0,   0.9003619542D0,   1.5119367207D0 /) ! H --> CH2 6
      atposMol(:,18) = (/   5.1218800006D0,   0.0196496864D0,   0.0188513855D0 /) ! C --> CH2 7
      atposMol(:,19) = (/   5.1343895287D0,  -0.8699522647D0,  -0.6360498211D0 /) ! H --> CH2 7
      atposMol(:,20) = (/   5.1168929436D0,   0.9008401708D0,  -0.6475332773D0 /) ! H --> CH2 7
      atposMol(:,21) = (/   6.3961298049D0,   0.0389840330D0,   0.8687439358D0 /) ! C --> CH2 8
      atposMol(:,22) = (/   6.4047424986D0,  -0.8430652019D0,   1.5338282667D0 /) ! H --> CH2 8
      atposMol(:,23) = (/   6.3824947918D0,   0.9278659161D0,   1.5246407902D0 /) ! H --> CH2 8
      atposMol(:,24) = (/   7.6773808128D0,   0.0493378125D0,   0.0289789012D0 /) ! C --> CH2 9
      atposMol(:,25) = (/   7.6874167084D0,  -0.8380284039D0,  -0.6283158579D0 /) ! H --> CH2 9
      atposMol(:,26) = (/   7.6723538405D0,   0.9323067548D0,  -0.6342632662D0 /) ! H --> CH2 9
      atposMol(:,27) = (/   8.9430423909D0,   0.0634372177D0,   0.8864436194D0 /) ! C --> CH3
      atposMol(:,28) = (/   8.9840356019D0,  -0.8252843160D0,   1.5365089130D0 /) ! H --> CH3
      atposMol(:,29) = (/   8.9675177936D0,   0.9565321242D0,   1.5313343550D0 /) ! H --> CH3
      atposMol(:,30) = (/   9.8530035133D0,   0.0700668208D0,   0.2652581963D0 /) ! H --> CH3
      !
      chargeMol = (/ -0.230D0, 0.115D0,  0.115D0, -0.115D0,  0.115D0,  &
      &             -0.120D0,  0.060D0,  0.060D0, -0.120D0,  0.060D0,  &
      &              0.060D0, -0.120D0,  0.060D0,  0.060D0, -0.120D0,  &
      &              0.060D0,  0.060D0, -0.120D0,  0.060D0,  0.060D0,  &
      &             -0.120D0,  0.060D0,  0.060D0, -0.120D0,  0.060D0,  &
      &              0.060D0, -0.180D0,  0.060D0,  0.060D0,  0.060D0  /)
      !                Type  atom1  atom2
      bondsMol(:, 1) = (/ 5,  2,  1 /)
      bondsMol(:, 2) = (/ 5,  3,  1 /)
      bondsMol(:, 3) = (/ 4,  4,  1 /)
      bondsMol(:, 4) = (/ 5,  5,  4 /)
      bondsMol(:, 5) = (/ 3,  6,  4 /)
      bondsMol(:, 6) = (/ 2,  7,  6 /)
      bondsMol(:, 7) = (/ 2,  8,  6 /)
      bondsMol(:, 8) = (/ 1,  9,  6 /)
      bondsMol(:, 9) = (/ 2, 10,  9 /)
      bondsMol(:,10) = (/ 2, 11,  9 /)
      bondsMol(:,11) = (/ 1, 12,  9 /)
      bondsMol(:,12) = (/ 2, 13, 12 /)
      bondsMol(:,13) = (/ 2, 14, 12 /)
      bondsMol(:,14) = (/ 1, 15, 12 /)
      bondsMol(:,15) = (/ 2, 16, 15 /)
      bondsMol(:,16) = (/ 2, 17, 15 /)
      bondsMol(:,17) = (/ 1, 18, 15 /)
      bondsMol(:,18) = (/ 2, 19, 18 /)
      bondsMol(:,19) = (/ 2, 20, 18 /)
      bondsMol(:,20) = (/ 1, 21, 18 /)
      bondsMol(:,21) = (/ 2, 22, 21 /)
      bondsMol(:,22) = (/ 2, 23, 21 /)
      bondsMol(:,23) = (/ 1, 24, 21 /)
      bondsMol(:,24) = (/ 2, 25, 24 /)
      bondsMol(:,25) = (/ 2, 26, 24 /)
      bondsMol(:,26) = (/ 1, 27, 24 /)
      bondsMol(:,27) = (/ 2, 28, 27 /)
      bondsMol(:,28) = (/ 2, 29, 27 /)
      bondsMol(:,29) = (/ 2, 30, 27 /)
      !                    Type atom1 atom2 atom3
      AnglsMol(:, 1) = (/ 8,  2,  1,  3 /)
      AnglsMol(:, 2) = (/ 7,  2,  1,  4 /)
      AnglsMol(:, 3) = (/ 7,  3,  1,  4 /)
      AnglsMol(:, 4) = (/ 7,  1,  4,  5 /)
      AnglsMol(:, 5) = (/ 6,  1,  4,  6 /)
      AnglsMol(:, 6) = (/ 8,  5,  4,  6 /)
      AnglsMol(:, 7) = (/ 5,  4,  6,  7 /)
      AnglsMol(:, 8) = (/ 5,  4,  6,  8 /)
      AnglsMol(:, 9) = (/ 4,  4,  6,  9 /)
      AnglsMol(:,10) = (/ 3,  7,  6,  8 /)
      AnglsMol(:,11) = (/ 2,  7,  6,  9 /)
      AnglsMol(:,12) = (/ 2,  8,  6,  9 /)
      AnglsMol(:,13) = (/ 2,  6,  9, 10 /)
      AnglsMol(:,14) = (/ 2,  6,  9, 11 /)
      AnglsMol(:,15) = (/ 1,  6,  9, 12 /)
      AnglsMol(:,16) = (/ 3, 10,  9, 11 /)
      AnglsMol(:,17) = (/ 2, 10,  9, 12 /)
      AnglsMol(:,18) = (/ 2, 11,  9, 12 /)
      AnglsMol(:,19) = (/ 2,  9, 12, 13 /)
      AnglsMol(:,20) = (/ 2,  9, 12, 14 /)
      AnglsMol(:,21) = (/ 1,  9, 12, 15 /)
      AnglsMol(:,22) = (/ 3, 13, 12, 14 /)
      AnglsMol(:,23) = (/ 2, 13, 12, 15 /)
      AnglsMol(:,24) = (/ 2, 14, 12, 15 /)
      AnglsMol(:,25) = (/ 2, 12, 15, 16 /)
      AnglsMol(:,26) = (/ 2, 12, 15, 17 /)
      AnglsMol(:,27) = (/ 1, 12, 15, 18 /)
      AnglsMol(:,28) = (/ 3, 16, 15, 17 /)
      AnglsMol(:,29) = (/ 2, 16, 15, 18 /)
      AnglsMol(:,30) = (/ 2, 17, 15, 18 /)
      AnglsMol(:,31) = (/ 2, 15, 18, 19 /)
      AnglsMol(:,32) = (/ 2, 15, 18, 20 /)
      AnglsMol(:,33) = (/ 1, 15, 18, 21 /)
      AnglsMol(:,34) = (/ 3, 19, 18, 20 /)
      AnglsMol(:,35) = (/ 2, 19, 18, 21 /)
      AnglsMol(:,36) = (/ 2, 20, 18, 21 /)
      AnglsMol(:,37) = (/ 2, 18, 21, 22 /)
      AnglsMol(:,38) = (/ 2, 18, 21, 23 /)
      AnglsMol(:,39) = (/ 1, 18, 21, 24 /)
      AnglsMol(:,40) = (/ 3, 22, 21, 23 /)
      AnglsMol(:,41) = (/ 2, 22, 21, 24 /)
      AnglsMol(:,42) = (/ 2, 23, 21, 24 /)
      AnglsMol(:,43) = (/ 2, 21, 24, 25 /)
      AnglsMol(:,44) = (/ 2, 21, 24, 26 /)
      AnglsMol(:,45) = (/ 1, 21, 24, 27 /)
      AnglsMol(:,46) = (/ 3, 25, 24, 26 /)
      AnglsMol(:,47) = (/ 2, 25, 24, 27 /)
      AnglsMol(:,48) = (/ 2, 26, 24, 27 /)
      AnglsMol(:,49) = (/ 2, 24, 27, 28 /)
      AnglsMol(:,50) = (/ 2, 24, 27, 29 /)
      AnglsMol(:,51) = (/ 2, 24, 27, 30 /)
      AnglsMol(:,52) = (/ 3, 28, 27, 29 /)
      AnglsMol(:,53) = (/ 3, 28, 27, 30 /)
      AnglsMol(:,54) = (/ 3, 29, 27, 30 /)
      !                      Type, atom1, atom2, atom3, atom4
      DihrsMol(:, 1) = (/ 7,  5,  4,  1,  2 /)
      DihrsMol(:, 2) = (/ 7,  5,  4,  1,  3 /)
      DihrsMol(:, 3) = (/ 7,  6,  4,  1,  2 /)
      DihrsMol(:, 4) = (/ 7,  6,  4,  1,  3 /)
      DihrsMol(:, 5) = (/ 6,  7,  6,  4,  1 /)
      DihrsMol(:, 6) = (/ 4,  7,  6,  4,  5 /)
      DihrsMol(:, 7) = (/ 6,  8,  6,  4,  1 /)
      DihrsMol(:, 8) = (/ 4,  8,  6,  4,  5 /)
      DihrsMol(:, 9) = (/ 5,  9,  6,  4,  1 /)
      DihrsMol(:,10) = (/ 4,  9,  6,  4,  5 /)
      DihrsMol(:,11) = (/ 3, 10,  9,  6,  4 /)
      DihrsMol(:,12) = (/ 2, 10,  9,  6,  7 /)
      DihrsMol(:,13) = (/ 2, 10,  9,  6,  8 /)
      DihrsMol(:,14) = (/ 3, 11,  9,  6,  4 /)
      DihrsMol(:,15) = (/ 2, 11,  9,  6,  7 /)
      DihrsMol(:,16) = (/ 2, 11,  9,  6,  8 /)
      DihrsMol(:,17) = (/ 1, 12,  9,  6,  4 /)
      DihrsMol(:,18) = (/ 2, 12,  9,  6,  7 /)
      DihrsMol(:,19) = (/ 2, 12,  9,  6,  8 /)
      DihrsMol(:,20) = (/ 2, 13, 12,  9,  6 /)
      DihrsMol(:,21) = (/ 2, 13, 12,  9, 10 /)
      DihrsMol(:,22) = (/ 2, 13, 12,  9, 11 /)
      DihrsMol(:,23) = (/ 2, 14, 12,  9,  6 /)
      DihrsMol(:,24) = (/ 2, 14, 12,  9, 10 /)
      DihrsMol(:,25) = (/ 2, 14, 12,  9, 11 /)
      DihrsMol(:,26) = (/ 1, 15, 12,  9,  6 /)
      DihrsMol(:,27) = (/ 2, 15, 12,  9, 10 /)
      DihrsMol(:,28) = (/ 2, 15, 12,  9, 11 /)
      DihrsMol(:,29) = (/ 2, 16, 15, 12,  9 /)
      DihrsMol(:,30) = (/ 2, 16, 15, 12, 13 /)
      DihrsMol(:,31) = (/ 2, 16, 15, 12, 14 /)
      DihrsMol(:,32) = (/ 2, 17, 15, 12,  9 /)
      DihrsMol(:,33) = (/ 2, 17, 15, 12, 13 /)
      DihrsMol(:,34) = (/ 2, 17, 15, 12, 14 /)
      DihrsMol(:,35) = (/ 1, 18, 15, 12,  9 /)
      DihrsMol(:,36) = (/ 2, 18, 15, 12, 13 /)
      DihrsMol(:,37) = (/ 2, 18, 15, 12, 14 /)
      DihrsMol(:,38) = (/ 2, 19, 18, 15, 12 /)
      DihrsMol(:,39) = (/ 2, 19, 18, 15, 16 /)
      DihrsMol(:,40) = (/ 2, 19, 18, 15, 17 /)
      DihrsMol(:,41) = (/ 2, 20, 18, 15, 12 /)
      DihrsMol(:,42) = (/ 2, 20, 18, 15, 16 /)
      DihrsMol(:,43) = (/ 2, 20, 18, 15, 17 /)
      DihrsMol(:,44) = (/ 1, 21, 18, 15, 12 /)
      DihrsMol(:,45) = (/ 2, 21, 18, 15, 16 /)
      DihrsMol(:,46) = (/ 2, 21, 18, 15, 17 /)
      DihrsMol(:,47) = (/ 2, 22, 21, 18, 15 /)
      DihrsMol(:,48) = (/ 2, 22, 21, 18, 19 /)
      DihrsMol(:,49) = (/ 2, 22, 21, 18, 20 /)
      DihrsMol(:,50) = (/ 2, 23, 21, 18, 15 /)
      DihrsMol(:,51) = (/ 2, 23, 21, 18, 19 /)
      DihrsMol(:,52) = (/ 2, 23, 21, 18, 20 /)
      DihrsMol(:,53) = (/ 1, 24, 21, 18, 15 /)
      DihrsMol(:,54) = (/ 2, 24, 21, 18, 19 /)
      DihrsMol(:,55) = (/ 2, 24, 21, 18, 20 /)
      DihrsMol(:,56) = (/ 2, 25, 24, 21, 18 /)
      DihrsMol(:,57) = (/ 2, 25, 24, 21, 22 /)
      DihrsMol(:,58) = (/ 2, 25, 24, 21, 23 /)
      DihrsMol(:,59) = (/ 2, 26, 24, 21, 18 /)
      DihrsMol(:,60) = (/ 2, 26, 24, 21, 22 /)
      DihrsMol(:,61) = (/ 2, 26, 24, 21, 23 /)
      DihrsMol(:,62) = (/ 1, 27, 24, 21, 18 /)
      DihrsMol(:,63) = (/ 2, 27, 24, 21, 22 /)
      DihrsMol(:,64) = (/ 2, 27, 24, 21, 23 /)
      DihrsMol(:,65) = (/ 2, 28, 27, 24, 21 /)
      DihrsMol(:,66) = (/ 2, 28, 27, 24, 25 /)
      DihrsMol(:,67) = (/ 2, 28, 27, 24, 26 /)
      DihrsMol(:,68) = (/ 2, 29, 27, 24, 21 /)
      DihrsMol(:,69) = (/ 2, 29, 27, 24, 25 /)
      DihrsMol(:,70) = (/ 2, 29, 27, 24, 26 /)
      DihrsMol(:,71) = (/ 2, 30, 27, 24, 21 /)
      DihrsMol(:,72) = (/ 2, 30, 27, 24, 25 /)
      DihrsMol(:,73) = (/ 2, 30, 27, 24, 26 /)
      !
   case ( 12 ) ! Dodecene: H2C=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3
      !                      1 2  3   4   5   6   7   8   9   10  11  12
      !=========================================================================
      !  alpha-Dodecene
      !  C12H24
      !  Boiling point: 213°C
      !  Melting point: -35
      !  Relative density (water = 1): 0.762
      !=========================================================================
      molform    = 'H2C=CH-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3'
      molname    = 'Dodecene'
      den0       = 0.762D0
      natomMol   = 36
      nbondsMol  = 35
      nanglsMol  = 66
      ndihrsMol  = 91
      !
      allocate( bondsMol(3, nbondsMol), AnglsMol(4, nanglsMol),               &
      &         dihrsMol(5, ndihrsMol), attypMol(natomMol),                   &
      &         atposMol(3,natomMol), chargeMol(natomMol), molIDMol(natomMol) )
      !
      attypMol = (/ 2, 3, 3, 2, 3, 1, 4, 4, 1, 4, 4, 1, 4, 4, 1, 4, 4, 1, 4, 4,&
      &             1, 4, 4, 1, 4, 4, 1, 4, 4, 1, 4, 4, 1, 4, 4, 4 /)
      atposMol(:, 1) = (/  0.0000000000D0,  0.0000000000D0,  0.0000000000D0 /)
      atposMol(:, 2) = (/ -0.8696953628D0,  0.0548702969D0, -0.6389061014D0 /)
      atposMol(:, 3) = (/  0.0263096080D0, -0.7834042452D0,  0.7436817418D0 /)
      atposMol(:, 4) = (/  1.0051733701D0,  0.8799107629D0, -0.1243712399D0 /)
      atposMol(:, 5) = (/  0.9376663082D0,  1.6566488750D0, -0.8735550235D0 /)
      atposMol(:, 6) = (/  2.2526868791D0,  0.8799107629D0,  0.7346152763D0 /)
      atposMol(:, 7) = (/  2.2443645217D0,  0.0156490359D0,  1.4005596100D0 /)
      atposMol(:, 8) = (/  2.2307418346D0,  1.7678145897D0,  1.3676847822D0 /)
      atposMol(:, 9) = (/  3.5254184395D0,  0.8799107629D0, -0.1243712399D0 /)
      atposMol(:,10) = (/  3.5231850178D0,  1.7584381003D0, -0.7713272116D0 /)
      atposMol(:,11) = (/  3.5257842215D0,  0.0107008949D0, -0.7841664138D0 /)
      atposMol(:,12) = (/  4.8023867865D0,  0.8759038989D0,  0.7290038981D0 /)
      atposMol(:,13) = (/  4.8523773256D0, -0.0520329720D0,  1.3004731444D0 /)
      atposMol(:,14) = (/  4.7514991162D0,  1.6843932029D0,  1.4597771806D0 /)
      atposMol(:,15) = (/  6.0788917577D0,  1.0379534610D0, -0.1090974369D0 /)
      atposMol(:,16) = (/  6.0328444222D0,  1.9822281964D0, -0.6535567715D0 /)
      atposMol(:,17) = (/  6.1281421586D0,  0.2498366760D0, -0.8618288573D0 /)
      atposMol(:,18) = (/  7.3505194096D0,  1.0053574413D0,  0.7514245293D0 /)
      atposMol(:,19) = (/  7.4328379677D0,  0.0326700429D0,  1.2384289338D0 /)
      atposMol(:,20) = (/  7.2673316346D0,  1.7432202454D0,  1.5506901525D0 /)
      atposMol(:,21) = (/  8.6229377665D0,  1.2852891537D0, -0.0612353391D0 /)
      atposMol(:,22) = (/  8.5482766582D0,  2.2734549004D0, -0.5176235029D0 /)
      atposMol(:,23) = (/  8.6982807767D0,  0.5713364254D0, -0.8826097376D0 /)
      atposMol(:,24) = (/  9.8940294189D0,  1.2128697630D0,  0.7973600155D0 /)
      atposMol(:,25) = (/  9.9944242191D0,  0.2082888428D0,  1.2110536928D0 /)
      atposMol(:,26) = (/  9.7973118207D0,  1.8881039933D0,  1.6487653129D0 /)
      atposMol(:,27) = (/ 11.1607847630D0,  1.5727511303D0,  0.0078654874D0 /)
      atposMol(:,28) = (/ 11.0668876762D0,  2.5872171853D0, -0.3823632409D0 /)
      atposMol(:,29) = (/ 11.2503334195D0,  0.9162136700D0, -0.8589273722D0 /)
      atposMol(:,30) = (/ 12.4332650106D0,  1.4687539833D0,  0.8610982767D0 /)
      atposMol(:,31) = (/ 12.5481524251D0,  0.4465246814D0,  1.2244393100D0 /)
      atposMol(:,32) = (/ 12.3362591269D0,  2.1002003503D0,  1.7454136018D0 /)
      atposMol(:,33) = (/ 13.6934524497D0,  1.8758593480D0,  0.0886500582D0 /)
      atposMol(:,34) = (/ 13.6329444849D0,  2.9115329333D0, -0.2472095869D0 /)
      atposMol(:,35) = (/ 13.8400650290D0,  1.2462676853D0, -0.7896390057D0 /)
      atposMol(:,36) = (/ 14.5809771262D0,  1.7826557324D0,  0.7153302754D0 /)
      !
      chargeMol = (/ -0.230D0, 0.115D0,  0.115D0, -0.115D0,  0.115D0,  &
      &             -0.120D0,  0.060D0,  0.060D0, -0.120D0,  0.060D0,  &
      &              0.060D0, -0.120D0,  0.060D0,  0.060D0, -0.120D0,  &
      &              0.060D0,  0.060D0, -0.120D0,  0.060D0,  0.060D0,  &
      &             -0.120D0,  0.060D0,  0.060D0, -0.120D0,  0.060D0,  &
      &              0.060D0, -0.120D0,  0.060D0,  0.060D0, -0.120D0,  &
      &              0.060D0,  0.060D0, -0.180D0,  0.060D0,  0.060D0,  &
      &              0.060D0 /)
      !                Type  atom1  atom2
      bondsMol(:, 1) = (/ 5,  2,  1 /)
      bondsMol(:, 2) = (/ 5,  3,  1 /)
      bondsMol(:, 3) = (/ 4,  4,  1 /)
      bondsMol(:, 4) = (/ 5,  5,  4 /)
      bondsMol(:, 5) = (/ 3,  6,  4 /)
      bondsMol(:, 6) = (/ 2,  7,  6 /)
      bondsMol(:, 7) = (/ 2,  8,  6 /)
      bondsMol(:, 8) = (/ 1,  9,  6 /)
      bondsMol(:, 9) = (/ 2, 10,  9 /)
      bondsMol(:,10) = (/ 2, 11,  9 /)
      bondsMol(:,11) = (/ 1, 12,  9 /)
      bondsMol(:,12) = (/ 2, 13, 12 /)
      bondsMol(:,13) = (/ 2, 14, 12 /)
      bondsMol(:,14) = (/ 1, 15, 12 /)
      bondsMol(:,15) = (/ 2, 16, 15 /)
      bondsMol(:,16) = (/ 2, 17, 15 /)
      bondsMol(:,17) = (/ 1, 18, 15 /)
      bondsMol(:,18) = (/ 2, 19, 18 /)
      bondsMol(:,19) = (/ 2, 20, 18 /)
      bondsMol(:,20) = (/ 1, 21, 18 /)
      bondsMol(:,21) = (/ 2, 22, 21 /)
      bondsMol(:,22) = (/ 2, 23, 21 /)
      bondsMol(:,23) = (/ 1, 24, 21 /)
      bondsMol(:,24) = (/ 2, 25, 24 /)
      bondsMol(:,25) = (/ 2, 26, 24 /)
      bondsMol(:,26) = (/ 1, 27, 24 /)
      bondsMol(:,27) = (/ 2, 28, 27 /)
      bondsMol(:,28) = (/ 2, 29, 27 /)
      bondsMol(:,29) = (/ 1, 30, 27 /)
      bondsMol(:,30) = (/ 2, 31, 30 /)
      bondsMol(:,31) = (/ 2, 32, 30 /)
      bondsMol(:,32) = (/ 1, 33, 30 /)
      bondsMol(:,33) = (/ 2, 34, 33 /)
      bondsMol(:,34) = (/ 2, 35, 33 /)
      bondsMol(:,35) = (/ 2, 36, 33 /)
      !                    Type atom1 atom2 atom3
      AnglsMol(:, 1) = (/ 8,  2,  1,  3 /)
      AnglsMol(:, 2) = (/ 7,  2,  1,  4 /)
      AnglsMol(:, 3) = (/ 7,  3,  1,  4 /)
      AnglsMol(:, 4) = (/ 7,  1,  4,  5 /)
      AnglsMol(:, 5) = (/ 6,  1,  4,  6 /)
      AnglsMol(:, 6) = (/ 8,  5,  4,  6 /)
      AnglsMol(:, 7) = (/ 5,  4,  6,  7 /)
      AnglsMol(:, 8) = (/ 5,  4,  6,  8 /)
      AnglsMol(:, 9) = (/ 4,  4,  6,  9 /)
      AnglsMol(:,10) = (/ 3,  7,  6,  8 /)
      AnglsMol(:,11) = (/ 2,  7,  6,  9 /)
      AnglsMol(:,12) = (/ 2,  8,  6,  9 /)
      AnglsMol(:,13) = (/ 2,  6,  9, 10 /)
      AnglsMol(:,14) = (/ 2,  6,  9, 11 /)
      AnglsMol(:,15) = (/ 1,  6,  9, 12 /)
      AnglsMol(:,16) = (/ 3, 10,  9, 11 /)
      AnglsMol(:,17) = (/ 2, 10,  9, 12 /)
      AnglsMol(:,18) = (/ 2, 11,  9, 12 /)
      AnglsMol(:,19) = (/ 2,  9, 12, 13 /)
      AnglsMol(:,20) = (/ 2,  9, 12, 14 /)
      AnglsMol(:,21) = (/ 1,  9, 12, 15 /)
      AnglsMol(:,22) = (/ 3, 13, 12, 14 /)
      AnglsMol(:,23) = (/ 2, 13, 12, 15 /)
      AnglsMol(:,24) = (/ 2, 14, 12, 15 /)
      AnglsMol(:,25) = (/ 2, 12, 15, 16 /)
      AnglsMol(:,26) = (/ 2, 12, 15, 17 /)
      AnglsMol(:,27) = (/ 1, 12, 15, 18 /)
      AnglsMol(:,28) = (/ 3, 16, 15, 17 /)
      AnglsMol(:,29) = (/ 2, 16, 15, 18 /)
      AnglsMol(:,30) = (/ 2, 17, 15, 18 /)
      AnglsMol(:,31) = (/ 2, 15, 18, 19 /)
      AnglsMol(:,32) = (/ 2, 15, 18, 20 /)
      AnglsMol(:,33) = (/ 1, 15, 18, 21 /)
      AnglsMol(:,34) = (/ 3, 19, 18, 20 /)
      AnglsMol(:,35) = (/ 2, 19, 18, 21 /)
      AnglsMol(:,36) = (/ 2, 20, 18, 21 /)
      AnglsMol(:,37) = (/ 2, 18, 21, 22 /)
      AnglsMol(:,38) = (/ 2, 18, 21, 23 /)
      AnglsMol(:,39) = (/ 1, 18, 21, 24 /)
      AnglsMol(:,40) = (/ 3, 22, 21, 23 /)
      AnglsMol(:,41) = (/ 2, 22, 21, 24 /)
      AnglsMol(:,42) = (/ 2, 23, 21, 24 /)
      AnglsMol(:,43) = (/ 2, 21, 24, 25 /)
      AnglsMol(:,44) = (/ 2, 21, 24, 26 /)
      AnglsMol(:,45) = (/ 1, 21, 24, 27 /)
      AnglsMol(:,46) = (/ 3, 25, 24, 26 /)
      AnglsMol(:,47) = (/ 2, 25, 24, 27 /)
      AnglsMol(:,48) = (/ 2, 26, 24, 27 /)
      AnglsMol(:,49) = (/ 2, 24, 27, 28 /)
      AnglsMol(:,50) = (/ 2, 24, 27, 29 /)
      AnglsMol(:,51) = (/ 1, 24, 27, 30 /)
      AnglsMol(:,52) = (/ 3, 28, 27, 29 /)
      AnglsMol(:,53) = (/ 2, 28, 27, 30 /)
      AnglsMol(:,54) = (/ 2, 29, 27, 30 /)
      AnglsMol(:,55) = (/ 2, 27, 30, 31 /)
      AnglsMol(:,56) = (/ 2, 27, 30, 32 /)
      AnglsMol(:,57) = (/ 1, 27, 30, 33 /)
      AnglsMol(:,58) = (/ 3, 31, 30, 32 /)
      AnglsMol(:,59) = (/ 2, 31, 30, 33 /)
      AnglsMol(:,60) = (/ 2, 32, 30, 33 /)
      AnglsMol(:,61) = (/ 2, 30, 33, 34 /)
      AnglsMol(:,62) = (/ 2, 30, 33, 35 /)
      AnglsMol(:,63) = (/ 2, 30, 33, 36 /)
      AnglsMol(:,64) = (/ 3, 34, 33, 35 /)
      AnglsMol(:,65) = (/ 3, 34, 33, 36 /)
      AnglsMol(:,66) = (/ 3, 35, 33, 36 /)
      !                      Type, atom1, atom2, atom3, atom4
      DihrsMol(:, 1) = (/  7,  5,  4,  1,  2 /)
      DihrsMol(:, 2) = (/  7,  5,  4,  1,  3 /)
      DihrsMol(:, 3) = (/  7,  6,  4,  1,  2 /)
      DihrsMol(:, 4) = (/  7,  6,  4,  1,  3 /)
      DihrsMol(:, 5) = (/  6,  7,  6,  4,  1 /)
      DihrsMol(:, 6) = (/  4,  7,  6,  4,  5 /)
      DihrsMol(:, 7) = (/  6,  8,  6,  4,  1 /)
      DihrsMol(:, 8) = (/  4,  8,  6,  4,  5 /)
      DihrsMol(:, 9) = (/  5,  9,  6,  4,  1 /)
      DihrsMol(:,10) = (/  4,  9,  6,  4,  5 /)
      DihrsMol(:,11) = (/  3, 10,  9,  6,  4 /)
      DihrsMol(:,12) = (/  2, 10,  9,  6,  7 /)
      DihrsMol(:,13) = (/  2, 10,  9,  6,  8 /)
      DihrsMol(:,14) = (/  3, 11,  9,  6,  4 /)
      DihrsMol(:,15) = (/  2, 11,  9,  6,  7 /)
      DihrsMol(:,16) = (/  2, 11,  9,  6,  8 /)
      DihrsMol(:,17) = (/  1, 12,  9,  6,  4 /)
      DihrsMol(:,18) = (/  2, 12,  9,  6,  7 /)
      DihrsMol(:,19) = (/  2, 12,  9,  6,  8 /)
      DihrsMol(:,20) = (/  2, 13, 12,  9,  6 /)
      DihrsMol(:,21) = (/  2, 13, 12,  9, 10 /)
      DihrsMol(:,22) = (/  2, 13, 12,  9, 11 /)
      DihrsMol(:,23) = (/  2, 14, 12,  9,  6 /)
      DihrsMol(:,24) = (/  2, 14, 12,  9, 10 /)
      DihrsMol(:,25) = (/  2, 14, 12,  9, 11 /)
      DihrsMol(:,26) = (/  1, 15, 12,  9,  6 /)
      DihrsMol(:,27) = (/  2, 15, 12,  9, 10 /)
      DihrsMol(:,28) = (/  2, 15, 12,  9, 11 /)
      DihrsMol(:,29) = (/  2, 16, 15, 12,  9 /)
      DihrsMol(:,30) = (/  2, 16, 15, 12, 13 /)
      DihrsMol(:,31) = (/  2, 16, 15, 12, 14 /)
      DihrsMol(:,32) = (/  2, 17, 15, 12,  9 /)
      DihrsMol(:,33) = (/  2, 17, 15, 12, 13 /)
      DihrsMol(:,34) = (/  2, 17, 15, 12, 14 /)
      DihrsMol(:,35) = (/  1, 18, 15, 12,  9 /)
      DihrsMol(:,36) = (/  2, 18, 15, 12, 13 /)
      DihrsMol(:,37) = (/  2, 18, 15, 12, 14 /)
      DihrsMol(:,38) = (/  2, 19, 18, 15, 12 /)
      DihrsMol(:,39) = (/  2, 19, 18, 15, 16 /)
      DihrsMol(:,40) = (/  2, 19, 18, 15, 17 /)
      DihrsMol(:,41) = (/  2, 20, 18, 15, 12 /)
      DihrsMol(:,42) = (/  2, 20, 18, 15, 16 /)
      DihrsMol(:,43) = (/  2, 20, 18, 15, 17 /)
      DihrsMol(:,44) = (/  1, 21, 18, 15, 12 /)
      DihrsMol(:,45) = (/  2, 21, 18, 15, 16 /)
      DihrsMol(:,46) = (/  2, 21, 18, 15, 17 /)
      DihrsMol(:,47) = (/  2, 22, 21, 18, 15 /)
      DihrsMol(:,48) = (/  2, 22, 21, 18, 19 /)
      DihrsMol(:,49) = (/  2, 22, 21, 18, 20 /)
      DihrsMol(:,50) = (/  2, 23, 21, 18, 15 /)
      DihrsMol(:,51) = (/  2, 23, 21, 18, 19 /)
      DihrsMol(:,52) = (/  2, 23, 21, 18, 20 /)
      DihrsMol(:,53) = (/  1, 24, 21, 18, 15 /)
      DihrsMol(:,54) = (/  2, 24, 21, 18, 19 /)
      DihrsMol(:,55) = (/  2, 24, 21, 18, 20 /)
      DihrsMol(:,56) = (/  2, 25, 24, 21, 18 /)
      DihrsMol(:,57) = (/  2, 25, 24, 21, 22 /)
      DihrsMol(:,58) = (/  2, 25, 24, 21, 23 /)
      DihrsMol(:,59) = (/  2, 26, 24, 21, 18 /)
      DihrsMol(:,60) = (/  2, 26, 24, 21, 22 /)
      DihrsMol(:,61) = (/  2, 26, 24, 21, 23 /)
      DihrsMol(:,62) = (/  1, 27, 24, 21, 18 /)
      DihrsMol(:,63) = (/  2, 27, 24, 21, 22 /)
      DihrsMol(:,64) = (/  2, 27, 24, 21, 23 /)
      DihrsMol(:,65) = (/  2, 28, 27, 24, 21 /)
      DihrsMol(:,66) = (/  2, 28, 27, 24, 25 /)
      DihrsMol(:,67) = (/  2, 28, 27, 24, 26 /)
      DihrsMol(:,68) = (/  2, 29, 27, 24, 21 /)
      DihrsMol(:,69) = (/  2, 29, 27, 24, 25 /)
      DihrsMol(:,70) = (/  2, 29, 27, 24, 26 /)
      DihrsMol(:,71) = (/  1, 30, 27, 24, 21 /)
      DihrsMol(:,72) = (/  2, 30, 27, 24, 25 /)
      DihrsMol(:,73) = (/  2, 30, 27, 24, 26 /)
      DihrsMol(:,74) = (/  2, 31, 30, 27, 24 /)
      DihrsMol(:,75) = (/  2, 31, 30, 27, 28 /)
      DihrsMol(:,76) = (/  2, 31, 30, 27, 29 /)
      DihrsMol(:,77) = (/  2, 32, 30, 27, 24 /)
      DihrsMol(:,78) = (/  2, 32, 30, 27, 28 /)
      DihrsMol(:,79) = (/  2, 32, 30, 27, 29 /)
      DihrsMol(:,80) = (/  1, 33, 30, 27, 24 /)
      DihrsMol(:,81) = (/  2, 33, 30, 27, 28 /)
      DihrsMol(:,82) = (/  2, 33, 30, 27, 29 /)
      DihrsMol(:,83) = (/  2, 34, 33, 30, 27 /)
      DihrsMol(:,84) = (/  2, 34, 33, 30, 31 /)
      DihrsMol(:,85) = (/  2, 34, 33, 30, 32 /)
      DihrsMol(:,86) = (/  2, 35, 33, 30, 27 /)
      DihrsMol(:,87) = (/  2, 35, 33, 30, 31 /)
      DihrsMol(:,88) = (/  2, 35, 33, 30, 32 /)
      DihrsMol(:,89) = (/  2, 36, 33, 30, 27 /)
      DihrsMol(:,90) = (/  2, 36, 33, 30, 31 /)
      DihrsMol(:,91) = (/  2, 36, 33, 30, 32 /)
      !
   case default
      info = 'Unknown alkene, exit!'
      call error( subname, info, 1 )
   end select
   !
   molIDMol  = 1
   nMol      = 1
   molmass   = 0.D0
   do i = 1, natomMol
      molmass = molmass + EMass( attypMol(i) )
   enddo
   forall ( i=1:3 ) minbox(i) = maxval(atposMol(i,:)) - minval(atposMol(i,:))
   minlen = maxval( minbox )
   allocate( rotatedMol( 3, natomMol) )
   !
   subname = subnamep
return
end subroutine
